GENERAL INFO

Title: 000053582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1340.18530358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1750 0.0602 1.4302 2.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0441 -75.2001 -79.0519 9.2918 2.9624 2.1377

JOB |

Energies

Energy Value Units
SCF Done: -1340.18532873 Eh
Zero-point correction 0.114395 Eh
Thermal correction to Energy 0.125324 Eh
Thermal correction to Enthalpy 0.126268 Eh
Thermal correction to Gibbs Free Energy 0.077090 Eh
Sum of electronic and zero-point Energies -1340.070933 Eh
Sum of electronic and thermal Energies -1340.060005 Eh
Sum of electronic and thermal Enthalpies -1340.059061 Eh
Sum of electronic and thermal Free Energies -1340.108239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1000 -0.4222 1.4808 2.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4609 -72.6051 -79.2188 8.7342 -2.7294 -2.1757

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